/CRN_T ts219

Title:	/CRN_T ts219
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335071
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

21
/CRN_T ts219
O	-1.283735	1.349887	0.292181
O	-2.323219	-0.338547	-0.114368
O	-3.004543	-0.720485	0.791014
C	-0.223666	0.615005	0.495132
C	0.057823	-0.327681	-0.571441
C	1.111346	1.423503	0.138597
H	1.038611	1.904890	-0.843563
H	2.057516	0.875062	0.243955
H	1.077499	2.217047	0.896354
C	-0.108858	0.074171	1.908456
H	-0.946652	-0.616534	2.075409
H	-0.246638	0.927905	2.583013
H	0.840826	-0.419903	2.152578
C	0.851751	-1.543797	-0.383251
H	1.509572	-1.496562	0.490656
H	1.406849	-1.838177	-1.283084
H	0.106602	-2.330596	-0.172136
C	-0.390132	0.017944	-1.922734
H	-1.008603	0.922658	-1.871925
H	-0.995074	-0.816426	-2.306432
H	0.472726	0.120635	-2.598412

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C4	1.305751
O2	O3	1.195740
C4	C5	1.451024
C4	C10	1.517619
C4	C6	1.600950
C5	C14	1.464471
C5	C18	1.464962
C6	H8	1.098693
C6	H7	1.096204
C6	H9	1.097750
C10	H12	1.096756
C10	H11	1.098565
C10	H13	1.098000
C14	H17	1.104024
C14	H16	1.097494
C14	H15	1.094839
C18	H20	1.099705
C18	H19	1.097085
C18	H21	1.100732

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209110.8632426949	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.2091108632427E6	Eh
Nuclear Repulsion	NaN

Report data

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